Dear sir,
when I run ./optimize.job for spin polarized case
with option in it
CrAspin_vol_-15.0 \
CrAspin_vol_-10.0 \
CrAspin_vol__-5.0 \
Dear wien2k user's I am getting some error message during optimization
of lattice parameter.
My case spin polarised.
I have edit optimize.job file as
#cp $i.clmsum CrAs.clmsum
#x dstart
x dstart -c
#run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
runsp_lapw -ec
As you run only dstart (and not x dstart -c -up/dn), you seem to have a
nonspinpolarized run. But you use runsp.
Stefaan
Udai Pratap Verma wrote:
Dear wien2k user's I am getting some error message during optimization
of lattice parameter.
My case spin polarised.
I have edit optimize.job
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